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- ChemComp-KMP: 3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: KMP
NameName: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one / Synonyms: KAEMPHEROL

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Chemical information

Composition
Formula: C15H10O6 / Number of atoms: 31 / Formula weight: 286.236 / Formal charge: 0
Others

1h1m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KMP / Model coordinates PDB-ID: 1H1M
History
Create componentJul 19, 2002
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C1c3c(OC(=C1O)c2ccc(O)cc2)cc(O)cc3O
CACTVS 3.341Oc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2
OpenEye OEToolkits 1.5.0c1cc(ccc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341Oc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2
OpenEye OEToolkits 1.5.0c1cc(ccc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O

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InChI

InChI 1.03InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H

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InChIKey

InChI 1.03IYRMWMYZSQPJKC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
OpenEye OEToolkits 1.5.03,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one

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